4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C19H19ClN6O2 — CID 10408604

IUPAC4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCc1ccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-8,12H,9-11,21H2,(H2,22,23,24,25)
InChIKeyPYODZGWTIFVFTJ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.72
Rot. Bonds8

About 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10408604) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10408604
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCc1ccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-8,12H,9-11,21H2,(H2,22,23,24,25)
InChIKeyPYODZGWTIFVFTJ-UHFFFAOYSA-N
XLogP3.72
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10408604) is 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCc1ccc(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is PYODZGWTIFVFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c20-16-4-2-1-3-15(16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-7-5-13(9-21)6-8-14/h1-8,12H,9-11,21H2,(H2,22,23,24,25).
What are the key properties of 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 398.85 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)phenyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10408604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).